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Fumaric acid, ethyl 4-heptyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Fumaric acid, ethyl 4-heptyl ester
SpectraBase Compound ID Lnr6oSfn0Nm
InChI InChI=1S/C13H22O4/c1-4-7-11(8-5-2)17-13(15)10-9-12(14)16-6-3/h9-11H,4-8H2,1-3H3/b10-9+
InChIKey DYMCTBBMZSGDAR-MDZDMXLPSA-N
Mol Weight 242.31 g/mol
Molecular Formula C13H22O4
Exact Mass 242.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9xk2QYYpNv7
Name Fumaric acid, ethyl 4-heptyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 242.151809184 u
Formula C13H22O4
InChI InChI=1S/C13H22O4/c1-4-7-11(8-5-2)17-13(15)10-9-12(14)16-6-3/h9-11H,4-8H2,1-3H3/b10-9+
InChIKey DYMCTBBMZSGDAR-MDZDMXLPSA-N
Molecular Weight 242.315 g/mol
SMILES C(OC(CCC)CCC)(\C=C\C(OCC)=O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.957394